CID 3035091

Sodium spiro(2-(n-butyl)-5-methylcyclopentane 2'-thiobarbiturate)

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₂S

SMILES

CCCCC1CCC(C12C(=O)NC(=S)NC2=O)C

InChI

InChI=1S/C13H20N2O2S/c1-3-4-5-9-7-6-8(2)13(9)10(16)14-12(18)15-11(13)17/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17,18)

InChIKey

LAXGDZWUBLXZKL-UHFFFAOYSA-N

Compound name

4-butyl-1-methyl-8-sulfanylidene-7,9-diazaspiro[4.5]decane-6,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.12454 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	269.131816	162.1
[M+Na]+	291.113758	169.3
[M-H]-	267.117264	162.0
[M+NH4]+	286.158363	179.7
[M+K]+	307.087698	163.6
[M+H-H2O]+	251.121800	156.9
[M+HCOO]-	313.122741	170.6
[M+CH3COO]-	327.138391	191.0
[M+Na-2H]-	289.099206	159.0
[M]+	268.12399142	157.9
[M]-	268.12508858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.